6-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 702007
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(n2c(nc1C)scc2)C(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C20H24N4OS/c1-15-18(24-12-13-26-20(24)21-15)19(25)22-17-8-5-10-23(14-17)11-9-16-6-3-2-4-7-16/h2-4,6-7,12-13,17H,5,8-11,14H2,1H3,(H,22,25)
• InChIKey: LOCLWYWHXUVOLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: 6-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: 6-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.863614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21540716
• LogD (pH = 7.4): 1.5592506
• Log P: 2.4162817
• 摩尔折射率: 116.5544 cm^3
• 极化性: 39.784035 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.46
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5